Python UHF示例

示例#1

def UHF(mol, *args):
    '''This is a wrap function to decide which UHF class to use.
    '''
    if mol.nelectron == 1:
        return RHF(mol)
    elif not mol.symmetry or mol.groupname is 'C1':
        return uhf.UHF(mol, *args)
    else:
        return uhf_symm.UHF(mol, *args)

示例#2

文件： __init__.py 项目： pyscf/pyscf

def UHF(mol, *args):
    if mol.nelectron == 1:
        if not mol.symmetry or mol.groupname == 'C1':
            return uhf.HF1e(mol, *args)
        else:
            return uhf_symm.HF1e(mol, *args)
    elif not mol.symmetry or mol.groupname == 'C1':
        return uhf.UHF(mol, *args)
    else:
        return uhf_symm.UHF(mol, *args)

示例#3

def UHF(mol, *args):
    __doc__ = '''This is a wrap function to decide which UHF class to use.\n
    ''' + uhf.UHF.__doc__
    if mol.nelectron == 1:
        if not mol.symmetry or mol.groupname == 'C1':
            return uhf.HF1e(mol, *args)
        else:
            return uhf_symm.HF1e(mol, *args)
    elif not mol.symmetry or mol.groupname == 'C1':
        return uhf.UHF(mol, *args)
    else:
        return uhf_symm.UHF(mol, *args)